(3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione

C20H28O4 — CID 101195770

IUPAC(3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C=C[C@@](C)(OO)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H28O4/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,24-23)7-6-14(18)17(13)20/h8-10,12,14,17,23H,6-7,11H2,1-5H3/t14-,17-,18-,19+,20+/m1/s1
InChIKeyCPODEQZHKQZZTP-SBUWESJJSA-N
MW332.44 g/mol
LogP3.97
Rot. Bonds2

About (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione

(3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione (PubChem CID 101195770) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione.

Molecular Properties

Compound Name(3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione
PubChem CID101195770
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C=C[C@@](C)(OO)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H28O4/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,24-23)7-6-14(18)17(13)20/h8-10,12,14,17,23H,6-7,11H2,1-5H3/t14-,17-,18-,19+,20+/m1/s1
InChIKeyCPODEQZHKQZZTP-SBUWESJJSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione?
The IUPAC name of (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione (CID 101195770) is (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione.
What is the SMILES notation for (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione?
The canonical SMILES for (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione is CC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C=C[C@@](C)(OO)CC[C@@H]3[C@@H]12.
What is the InChIKey of (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione?
The InChIKey is CPODEQZHKQZZTP-SBUWESJJSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,24-23)7-6-14(18)17(13)20/h8-10,12,14,17,23H,6-7,11H2,1-5H3/t14-,17-,18-,19+,20+/m1/s1.
What are the key properties of (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione?
(3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione has a molecular weight of 332.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,8S,10aR,10bS)-8-hydroperoxy-3a,5a,8-trimethyl-1-propan-2-yl-9,10,10a,10b-tetrahydro-5H-cyclohepta[e]indene-3,4-dione is sourced from PubChem (CID 101195770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).